9554
  -OEChem-10201916123D

 26 25  0     0  0  0  0  0  0999 V2000
   -1.0539    1.9481   -0.2014 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    1.2581   -1.5025 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.6487    1.0783 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.2934    1.7581 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    0.1669   -2.1654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.3197   -1.3550 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -0.7623    1.9165 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -1.7942    0.4870 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.7149   -0.6823 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -1.3046    1.0212 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -0.6120   -1.6013 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -1.7554   -0.2365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    0.8422   -0.5956 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    1.3007    1.1093 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -0.2740    1.2669 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699    0.3287    0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.6773   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.8598   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.5262    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.2391   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.6431    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.7254   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.5967   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.3000    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.5913   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    1.1082    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9554

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
52
112
123
70
57
110
22
122
56
98
48
76
14
105
60
31
106
95
118
24
101
6
28
68
20
11
69
92
107
29
36
119
47
39
58
94
91
46
18
104
34
93
42
103
53
10
45
75
90
121
3
74
84
111
96
25
113
80
63
86
8
116
73
99
115
64
2
17
120
82
81
19
15
97
66
41
43
62
50
30
100
12
67
51
78
26
102
108
5
88
16
87
117
7
40
38
71
109
4
23
54
114
77
59
61
27
44
13
85
35
83
37
33
79
55
72
89
49
9
65
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.65
17 -0.57
18 0.68
19 0.68
2 -0.34
20 0.68
21 0.68
22 0.68
23 0.74
24 1.02
25 0.66
26 0.5
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 acceptor
1 17 acceptor
3 16 17 25 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000255200000001

> <PUBCHEM_MMFF94_ENERGY>
19.4393

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 10953726833454187213
10863032 1 18201725062928043142
10948715 1 18410299124477273268
11132069 177 18412259532319034066
12011746 2 14189304737537720832
12403814 3 18343297054823478628
13221675 6 18334296448406580545
13224815 77 16370445561681883726
13581323 91 16271924930587665183
14223421 5 17840856688470343107
15309172 13 18410857659389125535
15775835 57 18202005434077027238
16945 1 18269543975506470611
17349148 13 12757143576418435696
18186145 218 18334576832899480542
19422 9 18342740719203965654
200 152 16660360368314936690
23402539 116 14634863171524332170
23419403 2 15176342055278797487
23557571 272 14490465379180073471
23559900 14 18341332185169846302
296302 2 18131917069743763948
474 4 18116438235606893396
74978 22 14979666732339480098

> <PUBCHEM_SHAPE_MULTIPOLES>
393.64
6.47
1.61
1.52
0.49
0.01
-0.1
0.19
0.6
0.23
-0.07
-0.24
-0.02
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.119

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$